(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one

C10H13BrO3 — CID 101184301

IUPAC(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
SMILESC[C@@]12CCC(=O)[C@@](C)(O1)[C@@]1(CBr)OC12
InChIInChI=1S/C10H13BrO3/c1-8-4-3-6(12)9(2,14-8)10(5-11)7(8)13-10/h7H,3-5H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyIIPPCUWYAWJFLK-UPBARMNASA-N
MW261.11 g/mol
LogP1.43
Rot. Bonds1

About (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one

(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one (PubChem CID 101184301) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
PubChem CID101184301
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
SMILESC[C@@]12CCC(=O)[C@@](C)(O1)[C@@]1(CBr)OC12
InChIInChI=1S/C10H13BrO3/c1-8-4-3-6(12)9(2,14-8)10(5-11)7(8)13-10/h7H,3-5H2,1-2H3/t7?,8-,9+,10-/m0/s1
InChIKeyIIPPCUWYAWJFLK-UPBARMNASA-N
XLogP1.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one?
The IUPAC name of (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one (CID 101184301) is (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one.
What is the SMILES notation for (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one?
The canonical SMILES for (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one is C[C@@]12CCC(=O)[C@@](C)(O1)[C@@]1(CBr)OC12.
What is the InChIKey of (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one?
The InChIKey is IIPPCUWYAWJFLK-UPBARMNASA-N. The full InChI is InChI=1S/C10H13BrO3/c1-8-4-3-6(12)9(2,14-8)10(5-11)7(8)13-10/h7H,3-5H2,1-2H3/t7?,8-,9+,10-/m0/s1.
What are the key properties of (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one?
(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one has a molecular weight of 261.11 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one is sourced from PubChem (CID 101184301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).